logo   logo
logo Search | Help | MolPaint | Roadmap | Credits | Feedback


CHEMDIV-ZINC04821707

 MMsINC code: MMs00958244
Type: Neutral
Formula: C25H27N3O3
SMILES:   O=C1N(CCOC)C(C(c2c1cccc2)C(=O)NC1CC1)c1c2c(n(c1)C)cccc2
InChI:   InChI=1/C25H27N3O3/c1-27-15-20(17-7-5-6-10-21(17)27)23-22(24(29)26-16-11-12-16)18-8-3-4-9-19(18)25(30)28(23)13-14-31-2/h3-10,15-16,22-23H,11-14H2,1-2H3,(H,26,29)/t22-,23-/m1/s1

Download   format file 
Drug Similarity  |  Similarity to PDB ligands  
This browser does not support Java Applets.
Get the latest Java Plug-in here.
download 2D Mol File



download 3D Mol File

Potential Energy
Epot(MMFF94)=111.043 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 417.509 g/mol  logS: -4.30285  SlogP: 3.8387  Reactive groups: 0
 
 Topological Properties
  Globularity: 0.354775  Sterimol/B1: 2.28159  Sterimol/B2: 4.07756  Sterimol/B3: 7.84033
  Sterimol/B4: 8.03301  Sterimol/L: 15.0348 
 
 Surface and Volume Properties
  Accessible surface: 645.077  Positive charged surface: 462.699  Negative charged surface: 181.816  Volume: 411.375
  Hydrophobic surface: 564.799  Hydrophilic surface: 80.278
 
 Pharmacophoric Properties
  Hydrogen bond donors: 1  Hydrogen bond acceptors: 3  Acid groups: 0  Basic groups: 0
  Chiral centers: 2
 
 Drug- and Lead-like Properties
  Lipinski's drug-like rule: 1  Violations of Lipinski's rule: 0  Oprea's lead like rule: 1
  search links for this molecule:  
   

Ions/Tautomers related molecules: no related molecules available.